13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

C26H20N2S2 — CID 127051891

IUPAC13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESCc1ccc(C2=CSC3=NC4=C(CSc5ccccc54)C(c4ccccc4)N23)cc1
InChIInChI=1S/C26H20N2S2/c1-17-11-13-18(14-12-17)22-16-30-26-27-24-20-9-5-6-10-23(20)29-15-21(24)25(28(22)26)19-7-3-2-4-8-19/h2-14,16,25H,15H2,1H3
InChIKeyNWHRQMAERSLEEM-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.97
Rot. Bonds2

About 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene

13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (PubChem CID 127051891) has the molecular formula C26H20N2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene.

Molecular Properties

Compound Name13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
PubChem CID127051891
Molecular FormulaC26H20N2S2
Molecular Weight424.59 g/mol
Exact Mass424.11
IUPAC Name13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
SMILESCc1ccc(C2=CSC3=NC4=C(CSc5ccccc54)C(c4ccccc4)N23)cc1
InChIInChI=1S/C26H20N2S2/c1-17-11-13-18(14-12-17)22-16-30-26-27-24-20-9-5-6-10-23(20)29-15-21(24)25(28(22)26)19-7-3-2-4-8-19/h2-14,16,25H,15H2,1H3
InChIKeyNWHRQMAERSLEEM-UHFFFAOYSA-N
XLogP6.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene with MolForge

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Related Compounds

(13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333204
(13E)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333103
(13Z)-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 134134800
(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969024
(9E)-9-(4-fluorobenzylidene)-5-(4-fluorophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[2,3-b]quinazoline
CID 5920031
13-(4-Bromophenyl)-11-(4-methylphenyl)-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
CID 127051001
13-(4-Chlorophenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
CID 127051575
13-(4-Bromophenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
CID 127051890
11-(4-Chlorophenyl)-13-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
CID 127051892
11,13-Diphenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
CID 127052204
(13Z)-13-benzylidene-6,8-diphenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 134142530
(13Z)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 134155794

Frequently Asked Questions

What is the IUPAC name of 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The IUPAC name of 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene (CID 127051891) is 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene.
What is the SMILES notation for 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The canonical SMILES for 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is Cc1ccc(C2=CSC3=NC4=C(CSc5ccccc54)C(c4ccccc4)N23)cc1.
What is the InChIKey of 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
The InChIKey is NWHRQMAERSLEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2S2/c1-17-11-13-18(14-12-17)22-16-30-26-27-24-20-9-5-6-10-23(20)29-15-21(24)25(28(22)26)19-7-3-2-4-8-19/h2-14,16,25H,15H2,1H3.
What are the key properties of 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene?
13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene has a molecular weight of 424.59 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methylphenyl)-11-phenyl-8,15-dithia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene is sourced from PubChem (CID 127051891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).